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The title compound, C14H11BrN2O5·2H2O, crystallizes as hydrogen-bonded sheets. The 2-hydr­oxy group on the benzyl­idene group forms an intra­molecular hydrogen bond to the N atom of the C=N double bond. The amino N atom is a hydrogen-bond donor to a water mol­ecule. The hydr­oxy group on the benzohydrazide group is a hydrogen-bond donor to one acceptor site, whereas each water mol­ecule is a hydrogen-bond donor to two acceptor sites.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536808022708/bt2751sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536808022708/bt2751Isup2.hkl
Contains datablock I

CCDC reference: 700583

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.065
  • wR factor = 0.155
  • Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H2W2 .. H4O .. 2.08 Ang. PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra O1 -H1O 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.838(10) ...... 6.00 su-Ra O3 -H3O 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra O4 -H4O 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.841(10) ...... 5.00 su-Ra O5 -H5O 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.839(10) ...... 5.00 su-Ra O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(5), Rep 0.838(10) ...... 5.00 su-Ra O1W -H1W2 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(6), Rep 0.838(10) ...... 6.00 su-Ra O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_B Bond Calc 0.84(7), Rep 0.839(10) ...... 7.00 su-Ra O2W -H2W2 1.555 1.555 PLAT732_ALERT_1_B Angle Calc 109(8), Rep 109.5(18) ...... 4.44 su-Ra H2W1 -O2W -H2W2 1.555 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra O1 -H1O 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra O3 -H3O 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra O4 -H4O 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra O5 -H5O 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra O1W -H1# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(5), Rep 0.840(10) ...... 5.00 su-Ra O1W -H2# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(6), Rep 0.840(10) ...... 6.00 su-Ra O2W -H3# 1.555 1.555 PLAT735_ALERT_1_B D-H Calc 0.84(7), Rep 0.840(10) ...... 7.00 su-Ra O2W -H4# 1.555 1.555
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. Br1 .. 3.58 Ang. PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Labels .......... 4 PLAT732_ALERT_1_C Angle Calc 110(5), Rep 109.6(18) ...... 2.78 su-Ra H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.80(7), Rep 1.81(3) ...... 2.33 su-Ra H4O -O2W 1.555 3.577 PLAT736_ALERT_1_C H...A Calc 1.93(5), Rep 1.93(2) ...... 2.50 su-Ra H5O -O2 1.555 4.576 PLAT736_ALERT_1_C H...A Calc 1.98(5), Rep 1.98(2) ...... 2.50 su-Ra H1# -O2 1.555 4.586 PLAT736_ALERT_1_C H...A Calc 2.09(5), Rep 2.09(2) ...... 2.50 su-Ra H2# -O1 1.555 4.576 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 10 PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............ 5 Times
0 ALERT level A = In general: serious problem 18 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 23 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Comment top

This study extends the structural study on the Schiff base, 5-bromosalicylaldehyde benzoylhydrazone (Liu et al., 2006) as the title compound (Scheme I, Fig. 1) has several hydroxy groups on one of the aromatic rings. The compound crystallizes with two lattice water molecules. Hydrogen bonding interactions (Table 1) give rise to a layer motif.

Related literature top

For the structure of a similar Schiff-base ligand, 5-bromosalicylaldehyde benzoylhydrazone, see: Liu et al. (2006).

Experimental top

3,4,5-Trihydroxybenzoylhydrazide (0.65 g, 3.5 mmol) and 5-bromo-2-hydroxybenzaldehyde (0.70 g, 3.5 mmol) were heated for 12 h in ethanol. The solvent was removed and the product recrystallized from ethanol.

Refinement top

Carbon and nitrogen-bound H-atoms were placed in calculated positions (C—H 0.95 Å; N–H 0.88 Å) and were included in the refinement in the riding model approximation, with Uiso(H) 1.2 Ueq(C). The hydroxy and water H-atoms were located in a difference Fourier map, and were refined with distance restraints of O–H 0.84±0.01 Å and H···H 1.37±0.01 Å.

The final difference Fourier map had a peak of 1.37eÅ-3 at 0.69Å from Br1 and a hole of -1.81eÅ-3 at 1.33Å from C2.

Computing details top

Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2008).

Figures top
[Figure 1] Fig. 1. View (Barbour, 2001) of N-(5-bromo-2-hydroxybenzylidene)-3,4,5-trihydroxybenzohydrazide with displacement ellipsoids at the 70% probability level. Hydrogen atoms are drawn as spheres of arbitrary radius.
N'-(5-Bromo-2-hydroxybenzylidene)-3,4,5-trihydroxybenzohydrazide dihydrate top
Crystal data top
C14H11BrN2O5·2H2OF(000) = 816
Mr = 403.19Dx = 1.779 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 2758 reflections
a = 30.8424 (8) Åθ = 3.2–27.4°
b = 3.7999 (1) ŵ = 2.77 mm1
c = 12.8484 (4) ÅT = 100 K
β = 90.280 (2)°Needle, colorless
V = 1505.79 (7) Å30.30 × 0.03 × 0.03 mm
Z = 4
Data collection top
Bruker SMART APEX
diffractometer
3424 independent reflections
Radiation source: fine-focus sealed tube2914 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.039
ω scansθmax = 27.5°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 3840
Tmin = 0.658, Tmax = 0.921k = 44
9964 measured reflectionsl = 1516
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.064Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.155H atoms treated by a mixture of independent and constrained refinement
S = 1.22 w = 1/[σ2(Fo2) + (0.0499P)2 + 10.2476P]
where P = (Fo2 + 2Fc2)/3
3424 reflections(Δ/σ)max = 0.001
241 parametersΔρmax = 1.08 e Å3
10 restraintsΔρmin = 1.82 e Å3
Crystal data top
C14H11BrN2O5·2H2OV = 1505.79 (7) Å3
Mr = 403.19Z = 4
Monoclinic, P21/cMo Kα radiation
a = 30.8424 (8) ŵ = 2.77 mm1
b = 3.7999 (1) ÅT = 100 K
c = 12.8484 (4) Å0.30 × 0.03 × 0.03 mm
β = 90.280 (2)°
Data collection top
Bruker SMART APEX
diffractometer
3424 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2914 reflections with I > 2σ(I)
Tmin = 0.658, Tmax = 0.921Rint = 0.039
9964 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.06410 restraints
wR(F2) = 0.155H atoms treated by a mixture of independent and constrained refinement
S = 1.22 w = 1/[σ2(Fo2) + (0.0499P)2 + 10.2476P]
where P = (Fo2 + 2Fc2)/3
3424 reflectionsΔρmax = 1.08 e Å3
241 parametersΔρmin = 1.82 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.467910 (16)0.31017 (16)0.89799 (4)0.01787 (17)
O10.32358 (12)0.6446 (12)0.5944 (3)0.0201 (9)
H1O0.3020 (15)0.745 (18)0.621 (5)0.030*
O20.20078 (11)0.9755 (11)0.6545 (3)0.0182 (8)
O30.05472 (13)1.3768 (13)0.7962 (4)0.0295 (11)
H3O0.0335 (16)1.36 (2)0.836 (5)0.044*
O40.05208 (14)1.1036 (15)0.9894 (4)0.0353 (12)
H4O0.048 (3)0.933 (15)1.030 (6)0.053*
O50.12324 (12)0.7692 (12)1.0737 (3)0.0182 (9)
H5O0.1471 (12)0.682 (18)1.092 (5)0.027*
O1W0.25912 (12)1.3152 (13)0.9988 (3)0.0209 (9)
H1W10.2444 (17)1.382 (18)1.050 (3)0.031*
H1W20.2806 (14)1.199 (17)1.020 (4)0.031*
O2W0.02887 (15)1.3435 (17)0.8657 (5)0.0506 (16)
H2W10.042 (3)1.30 (2)0.810 (4)0.076*
H2W20.038 (3)1.534 (14)0.890 (7)0.076*
N10.27850 (13)0.8683 (12)0.7531 (3)0.0139 (9)
N20.24174 (13)0.9859 (13)0.8027 (3)0.0138 (9)
H2N0.24311.05110.86840.017*
C10.35563 (16)0.5778 (15)0.6648 (4)0.0144 (10)
C20.39381 (16)0.4251 (16)0.6295 (4)0.0173 (11)
H20.39700.37300.55760.021*
C30.42746 (17)0.3479 (16)0.6985 (4)0.0193 (12)
H30.45350.24310.67430.023*
C40.42245 (16)0.4256 (16)0.8025 (4)0.0160 (11)
C50.38470 (16)0.5781 (15)0.8398 (4)0.0143 (10)
H50.38200.62940.91180.017*
C60.35065 (15)0.6562 (15)0.7712 (4)0.0126 (10)
C70.31105 (16)0.7988 (15)0.8138 (4)0.0130 (10)
H70.30890.84150.88650.016*
C80.20343 (16)1.0010 (13)0.7503 (4)0.0108 (10)
C90.16507 (16)1.0460 (15)0.8180 (4)0.0130 (10)
C100.12793 (16)1.2046 (16)0.7771 (4)0.0163 (11)
H100.12811.29840.70860.020*
C110.09101 (17)1.2242 (15)0.8368 (4)0.0176 (12)
C120.09010 (17)1.0775 (17)0.9364 (4)0.0204 (12)
C130.12713 (17)0.9146 (15)0.9777 (4)0.0152 (11)
C140.16479 (17)0.9040 (15)0.9188 (4)0.0149 (11)
H140.19030.80060.94680.018*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0094 (2)0.0195 (3)0.0247 (3)0.0001 (2)0.00302 (17)0.0020 (3)
O10.0160 (18)0.032 (3)0.0125 (17)0.0031 (18)0.0028 (14)0.0016 (17)
O20.0127 (17)0.027 (2)0.0148 (18)0.0039 (16)0.0015 (14)0.0021 (17)
O30.0142 (19)0.041 (3)0.034 (2)0.0120 (19)0.0051 (17)0.005 (2)
O40.016 (2)0.060 (4)0.030 (2)0.009 (2)0.0035 (18)0.013 (2)
O50.0129 (17)0.031 (2)0.0110 (17)0.0007 (17)0.0027 (14)0.0045 (16)
O1W0.0162 (18)0.035 (2)0.0113 (17)0.0027 (18)0.0015 (14)0.0044 (18)
O2W0.016 (2)0.049 (4)0.087 (5)0.010 (2)0.010 (2)0.013 (3)
N10.0107 (19)0.014 (3)0.017 (2)0.0016 (17)0.0010 (16)0.0008 (18)
N20.0096 (19)0.019 (3)0.013 (2)0.0004 (18)0.0007 (15)0.0028 (18)
C10.014 (2)0.016 (3)0.014 (2)0.002 (2)0.0013 (19)0.002 (2)
C20.013 (2)0.025 (3)0.014 (2)0.001 (2)0.0024 (19)0.000 (2)
C30.013 (2)0.020 (3)0.025 (3)0.001 (2)0.006 (2)0.003 (2)
C40.012 (2)0.014 (3)0.021 (3)0.001 (2)0.003 (2)0.003 (2)
C50.015 (2)0.013 (3)0.015 (2)0.001 (2)0.0005 (19)0.002 (2)
C60.010 (2)0.015 (3)0.013 (2)0.003 (2)0.0008 (18)0.001 (2)
C70.013 (2)0.015 (3)0.012 (2)0.006 (2)0.0022 (18)0.003 (2)
C80.013 (2)0.004 (3)0.015 (2)0.0007 (18)0.0019 (18)0.0009 (19)
C90.011 (2)0.013 (3)0.015 (2)0.000 (2)0.0027 (19)0.003 (2)
C100.013 (2)0.016 (3)0.020 (3)0.001 (2)0.0034 (19)0.000 (2)
C110.017 (2)0.013 (3)0.022 (3)0.008 (2)0.007 (2)0.007 (2)
C120.012 (2)0.027 (3)0.022 (3)0.002 (2)0.001 (2)0.012 (2)
C130.016 (2)0.017 (3)0.013 (2)0.001 (2)0.0025 (19)0.008 (2)
C140.013 (2)0.016 (3)0.015 (2)0.001 (2)0.0022 (19)0.006 (2)
Geometric parameters (Å, º) top
Br1—C41.909 (5)C1—C61.408 (7)
O1—C11.361 (6)C2—C31.393 (8)
O1—H1O0.840 (10)C2—H20.9500
O2—C81.236 (6)C3—C41.378 (8)
O3—C111.362 (6)C3—H30.9500
O3—H3O0.838 (10)C4—C51.388 (7)
O4—C121.362 (7)C5—C61.400 (7)
O4—H4O0.840 (10)C5—H50.9500
O5—C131.357 (7)C6—C71.446 (7)
O5—H5O0.841 (10)C7—H70.9500
O1W—H1W10.839 (10)C8—C91.482 (7)
O1W—H1W20.838 (10)C9—C101.395 (7)
O2W—H2W10.838 (10)C9—C141.403 (7)
O2W—H2W20.839 (10)C10—C111.378 (7)
N1—C71.296 (7)C10—H100.9500
N1—N21.378 (6)C11—C121.396 (8)
N2—C81.359 (6)C12—C131.401 (8)
N2—H2N0.8800C13—C141.390 (7)
C1—C21.391 (7)C14—H140.9500
C1—O1—H1O113 (5)C5—C6—C7118.3 (4)
C11—O3—H3O111 (6)C1—C6—C7122.9 (5)
C12—O4—H4O112 (6)N1—C7—C6120.1 (4)
C13—O5—H5O110 (5)N1—C7—H7120.0
H1W1—O1W—H1W2109.6 (18)C6—C7—H7120.0
H2W1—O2W—H2W2109.5 (18)O2—C8—N2122.9 (4)
C7—N1—N2115.1 (4)O2—C8—C9123.0 (4)
C8—N2—N1120.0 (4)N2—C8—C9114.1 (4)
C8—N2—H2N120.0C10—C9—C14120.3 (5)
N1—N2—H2N120.0C10—C9—C8119.0 (5)
O1—C1—C2118.3 (5)C14—C9—C8120.4 (5)
O1—C1—C6121.6 (5)C11—C10—C9119.5 (5)
C2—C1—C6120.1 (5)C11—C10—H10120.2
C1—C2—C3120.6 (5)C9—C10—H10120.2
C1—C2—H2119.7O3—C11—C10119.3 (5)
C3—C2—H2119.7O3—C11—C12120.1 (5)
C4—C3—C2119.1 (5)C10—C11—C12120.6 (5)
C4—C3—H3120.5O4—C12—C11116.7 (5)
C2—C3—H3120.5O4—C12—C13123.0 (5)
C3—C4—C5121.5 (5)C11—C12—C13120.3 (5)
C3—C4—Br1119.2 (4)O5—C13—C14124.1 (5)
C5—C4—Br1119.3 (4)O5—C13—C12116.7 (5)
C4—C5—C6120.0 (5)C14—C13—C12119.2 (5)
C4—C5—H5120.0C13—C14—C9120.0 (5)
C6—C5—H5120.0C13—C14—H14120.0
C5—C6—C1118.7 (5)C9—C14—H14120.0
C7—N1—N2—C8167.2 (5)N2—C8—C9—C10154.0 (5)
O1—C1—C2—C3179.3 (5)O2—C8—C9—C14147.8 (5)
C6—C1—C2—C30.1 (9)N2—C8—C9—C1431.4 (7)
C1—C2—C3—C40.1 (9)C14—C9—C10—C110.6 (9)
C2—C3—C4—C50.1 (9)C8—C9—C10—C11175.2 (5)
C2—C3—C4—Br1178.5 (4)C9—C10—C11—O3179.5 (5)
C3—C4—C5—C60.0 (9)C9—C10—C11—C122.0 (9)
Br1—C4—C5—C6178.4 (4)O3—C11—C12—O41.4 (8)
C4—C5—C6—C10.1 (8)C10—C11—C12—O4178.9 (6)
C4—C5—C6—C7177.0 (5)O3—C11—C12—C13178.9 (5)
O1—C1—C6—C5179.4 (5)C10—C11—C12—C131.4 (9)
C2—C1—C6—C50.1 (8)O4—C12—C13—O52.2 (9)
O1—C1—C6—C72.5 (9)C11—C12—C13—O5178.1 (5)
C2—C1—C6—C7176.9 (5)O4—C12—C13—C14179.1 (6)
N2—N1—C7—C6176.8 (5)C11—C12—C13—C140.6 (9)
C5—C6—C7—N1178.7 (5)O5—C13—C14—C9176.7 (5)
C1—C6—C7—N11.8 (8)C12—C13—C14—C91.9 (8)
N1—N2—C8—O213.6 (8)C10—C9—C14—C131.3 (8)
N1—N2—C8—C9165.7 (5)C8—C9—C14—C13173.2 (5)
O2—C8—C9—C1026.7 (8)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1o···N10.84 (1)1.91 (5)2.616 (6)141 (7)
O3—H3o···O2w0.84 (1)1.96 (4)2.736 (6)153 (7)
O4—H4o···O2wi0.84 (1)1.81 (3)2.623 (8)163 (9)
O5—H5o···O2ii0.84 (1)1.93 (2)2.764 (5)171 (7)
O1w—H1w1···O2iii0.84 (1)1.98 (2)2.812 (5)170 (6)
O1w—H1w2···O1ii0.84 (1)2.09 (2)2.914 (6)167 (6)
O2w—H2w1···O3iv0.84 (1)2.13 (5)2.845 (9)142 (8)
O2w—H2w2···O4v0.84 (1)2.12 (4)2.900 (8)154 (8)
Symmetry codes: (i) x, y+2, z+2; (ii) x, y+3/2, z+1/2; (iii) x, y+5/2, z+1/2; (iv) x, y1/2, z+3/2; (v) x, y+3, z+2.

Experimental details

Crystal data
Chemical formulaC14H11BrN2O5·2H2O
Mr403.19
Crystal system, space groupMonoclinic, P21/c
Temperature (K)100
a, b, c (Å)30.8424 (8), 3.7999 (1), 12.8484 (4)
β (°) 90.280 (2)
V3)1505.79 (7)
Z4
Radiation typeMo Kα
µ (mm1)2.77
Crystal size (mm)0.30 × 0.03 × 0.03
Data collection
DiffractometerBruker SMART APEX
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.658, 0.921
No. of measured, independent and
observed [I > 2σ(I)] reflections
9964, 3424, 2914
Rint0.039
(sin θ/λ)max1)0.650
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.064, 0.155, 1.22
No. of reflections3424
No. of parameters241
No. of restraints10
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.0499P)2 + 10.2476P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.08, 1.82

Computer programs: APEX2 (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2008).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1o···N10.84 (1)1.91 (5)2.616 (6)141 (7)
O3—H3o···O2w0.84 (1)1.96 (4)2.736 (6)153 (7)
O4—H4o···O2wi0.84 (1)1.81 (3)2.623 (8)163 (9)
O5—H5o···O2ii0.84 (1)1.93 (2)2.764 (5)171 (7)
O1w—H1w1···O2iii0.84 (1)1.98 (2)2.812 (5)170 (6)
O1w—H1w2···O1ii0.84 (1)2.09 (2)2.914 (6)167 (6)
O2w—H2w1···O3iv0.84 (1)2.13 (5)2.845 (9)142 (8)
O2w—H2w2···O4v0.84 (1)2.12 (4)2.900 (8)154 (8)
Symmetry codes: (i) x, y+2, z+2; (ii) x, y+3/2, z+1/2; (iii) x, y+5/2, z+1/2; (iv) x, y1/2, z+3/2; (v) x, y+3, z+2.
 

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